Vibrational Frequencies calculated at MP3/daug-cc-pVDZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3649 |
3649 |
30.21 |
|
|
|
| 2 |
A' |
3510 |
3510 |
0.05 |
|
|
|
| 3 |
A' |
2951 |
2951 |
112.55 |
|
|
|
| 4 |
A' |
1716 |
1716 |
29.96 |
|
|
|
| 5 |
A' |
1450 |
1450 |
23.61 |
|
|
|
| 6 |
A' |
1408 |
1408 |
16.84 |
|
|
|
| 7 |
A' |
1081 |
1081 |
16.91 |
|
|
|
| 8 |
A" |
1157 |
1157 |
10.03 |
|
|
|
| 9 |
A" |
810 |
810 |
154.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8866.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8866.1 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.